element(s):
['Fe', 'Si']
AFLOW prototype label:
A2B_hP6_164_abd_d
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0848', '1.3250832', '0.30278722', '0.7758348']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Fe', 'Fe', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.69721278]
 [0.33333333 0.66666667 0.2241652 ]]
spacegroup =  164
cell =  [[4.0848, 0, 0], [-2.0424, 3.5375405693787, 0], [0, 0, 5.4127]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:19:49      -66.168612        12.963928
BFGS:    1 10:19:49      -67.421503        12.875231
BFGS:    2 10:19:49      -68.556455        12.769678
BFGS:    3 10:19:50      -69.611070        12.619388
BFGS:    4 10:19:50      -70.604643        12.406326
BFGS:    5 10:19:51      -71.543072        12.082789
BFGS:    6 10:19:51      -72.425263        11.642834
BFGS:    7 10:19:51      -73.244533        11.036373
BFGS:    8 10:19:52      -73.995616        10.197071
BFGS:    9 10:19:52      -74.666469         9.106443
BFGS:   10 10:19:53      -75.248265         7.732910
BFGS:   11 10:19:53      -75.733584         6.075892
BFGS:   12 10:19:54      -76.112241         4.085912
BFGS:   13 10:19:54      -76.366483         1.720629
BFGS:   14 10:19:55      -76.453424         0.904143
BFGS:   15 10:19:55      -76.460954         0.386250
BFGS:   16 10:19:55      -76.465175         0.076182
BFGS:   17 10:19:56      -76.465394         0.054071
BFGS:   18 10:19:56      -76.465516         0.050716
BFGS:   19 10:19:56      -76.465578         0.021373
BFGS:   20 10:19:57      -76.465587         0.003446
BFGS:   21 10:19:57      -76.465587         0.000245
BFGS:   22 10:19:58      -76.465587         0.000015
BFGS:   23 10:19:58      -76.465587         0.000001
BFGS:   24 10:19:58      -76.465587         0.000000
BFGS:   25 10:19:59      -76.465587         0.000000
Minimization converged after 25 steps.
Maximum force component: 4.019929302628844e-10 eV/Angstrom
Maximum stress component: 4.0748618604364093e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.         0.         0.5       ]
 [0.33333333 0.66666667 0.69361001]
 [0.66666667 0.33333333 0.30638999]
 [0.33333333 0.66666667 0.1838943 ]
 [0.66666667 0.33333333 0.8161057 ]]
cellpar =  Cell([[3.8993465101880913, 1.0644629825118412e-17, -3.6027692640674e-36], [-1.9496732550940457, 3.376933135981085, -3.31584378609924e-36], [1.0011568392433132e-35, 1.561435302395462e-35, 4.803228002682119]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.09875784e-30  1.77595369e-30 -2.72865700e-10]
 [ 3.07604202e-30 -3.55190737e-30  2.72865700e-10]
 [ 2.56336835e-31 -1.30610048e-45 -4.01992930e-10]
 [-1.02534734e-30  1.77595369e-30  4.01992930e-10]]
stress =  [-4.82991135e-11 -4.82991135e-11 -4.07486186e-10 -1.04243433e-46
 -1.52420344e-46  5.78625723e-27]
energy per atom =  -12.744264515154477
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0